Material:

CoSeS

ID:

MMD-1870

Explore database:

Compounds with the same formula: CoSeS (1 entry found)
Compounds with the same elements: Co-Se-S (1 entry found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

cubic

Space group number

198

Hermann-Mauguin

P2_13

Hall

P 2ac 2ab 3

Point group

23

Structure data:

Normalized formula

CoSeS

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.6682

b (Å)

5.6682

c (Å)

5.6682

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

182.114

Density (g/cm3)

6.199

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-307.7 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: CoSeS

1 entry found

Compounds with the same elements: Co-Se-S

1 entry found

Binary compounds in Co-Se system

11 entries found

Binary compounds in Co-S system

12 entries found

Binary compounds in Se-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.56 μB/cell

Averaged magnetic moment

0.30 μB/atom

Magnetic polarization, Js = μ0Ms

0.23 T (= 183.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4a 0.509019 0.490981 0.990981 0.81 . .
2 Co 4a 0.490981 0.990981 0.509019 0.81 . .
3 Co 4a 0.990981 0.509019 0.490981 0.81 . .
4 Co 4a 0.009019 0.009019 0.009019 0.81 . .
5 Se 4a 0.876593 0.123407 0.623407 0.01 . .
6 Se 4a 0.123407 0.623407 0.876593 0.01 . .
7 Se 4a 0.623407 0.876593 0.123407 0.01 . .
8 Se 4a 0.376593 0.376593 0.376593 0.01 . .
9 S 4a 0.120250 0.879750 0.379750 0.04 . .
10 S 4a 0.879750 0.379750 0.120250 0.04 . .
11 S 4a 0.379750 0.120250 0.879750 0.04 . .
12 S 4a 0.620250 0.620250 0.620250 0.04 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Co 4a 2 Co 4a 3.94 .
1 Co 4a 3 Co 4a 3.94 .
1 Co 4a 4 Co 4a 3.94 .
1 Co 4a 5 Se 4a 3.61 .
1 Co 4a 6 Se 4a 2.40 .
1 Co 4a 7 Se 4a 2.40 .
1 Co 4a 8 Se 4a 2.40 .
1 Co 4a 9 S 4a 3.82 .
1 Co 4a 10 S 4a 2.31 .
1 Co 4a 11 S 4a 2.31 .
1 Co 4a 12 S 4a 2.31 .
2 Co 4a 3 Co 4a 3.94 .
2 Co 4a 4 Co 4a 3.94 .
2 Co 4a 5 Se 4a 2.40 .
2 Co 4a 6 Se 4a 3.61 .
2 Co 4a 7 Se 4a 2.40 .
2 Co 4a 8 Se 4a 2.40 .
2 Co 4a 9 S 4a 2.31 .
2 Co 4a 10 S 4a 3.82 .
2 Co 4a 11 S 4a 2.31 .
2 Co 4a 12 S 4a 2.31 .
3 Co 4a 4 Co 4a 3.94 .
3 Co 4a 5 Se 4a 2.40 .
3 Co 4a 6 Se 4a 2.40 .
3 Co 4a 7 Se 4a 3.61 .
3 Co 4a 8 Se 4a 2.40 .
3 Co 4a 9 S 4a 2.31 .
3 Co 4a 10 S 4a 2.31 .
3 Co 4a 11 S 4a 3.82 .
3 Co 4a 12 S 4a 2.31 .
4 Co 4a 5 Se 4a 2.40 .
4 Co 4a 6 Se 4a 2.40 .
4 Co 4a 7 Se 4a 2.40 .
4 Co 4a 8 Se 4a 3.61 .
4 Co 4a 9 S 4a 2.31 .
4 Co 4a 10 S 4a 2.31 .
4 Co 4a 11 S 4a 2.31 .
4 Co 4a 12 S 4a 3.82 .
5 Se 4a 6 Se 4a 3.47 .
5 Se 4a 7 Se 4a 3.47 .
5 Se 4a 8 Se 4a 3.47 .
5 Se 4a 9 S 4a 2.39 .
5 Se 4a 10 S 4a 3.17 .
5 Se 4a 11 S 4a 3.17 .
5 Se 4a 12 S 4a 3.17 .
6 Se 4a 7 Se 4a 3.47 .
6 Se 4a 8 Se 4a 3.47 .
6 Se 4a 9 S 4a 3.17 .
6 Se 4a 10 S 4a 2.39 .
6 Se 4a 11 S 4a 3.17 .
6 Se 4a 12 S 4a 3.17 .
7 Se 4a 8 Se 4a 3.47 .
7 Se 4a 9 S 4a 3.17 .
7 Se 4a 10 S 4a 3.17 .
7 Se 4a 11 S 4a 2.39 .
7 Se 4a 12 S 4a 3.17 .
8 Se 4a 9 S 4a 3.17 .
8 Se 4a 10 S 4a 3.17 .
8 Se 4a 11 S 4a 3.17 .
8 Se 4a 12 S 4a 2.39 .
9 S 4a 10 S 4a 3.47 .
9 S 4a 11 S 4a 3.47 .
9 S 4a 12 S 4a 3.47 .
10 S 4a 11 S 4a 3.47 .
10 S 4a 12 S 4a 3.47 .
11 S 4a 12 S 4a 3.47 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1226030
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